3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene

C9H16S — CID 535342

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
SMILESC1CCC2CSCCC2C1
InChIInChI=1S/C9H16S/c1-2-4-9-7-10-6-5-8(9)3-1/h8-9H,1-7H2
InChIKeyHVHARMAIFABLPU-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.93
Rot. Bonds

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene

3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene (PubChem CID 535342) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
PubChem CID535342
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
SMILESC1CCC2CSCCC2C1
InChIInChI=1S/C9H16S/c1-2-4-9-7-10-6-5-8(9)3-1/h8-9H,1-7H2
InChIKeyHVHARMAIFABLPU-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene (CID 535342) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene is C1CCC2CSCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
The InChIKey is HVHARMAIFABLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-2-4-9-7-10-6-5-8(9)3-1/h8-9H,1-7H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene?
3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene has a molecular weight of 156.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene is sourced from PubChem (CID 535342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).